8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C19H20FN5O2
PTK: 369.3928
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
369.3928
Monoisotopic mass
369.160103114
InChI
InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChI Key
InChIKey=RMOYVWKKOKERSW-UHFFFAOYSA-N
IUPAC Name
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
Traditional IUPAC Name
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)purin-6-amine
SMILES
COC1=CC(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C(OC)C=C1
Độ hòa tan
2.74e-02 g/l
logP
2.92
logS
-4.1
pKa (strongest acidic)
17.67
pKa (Strongest Basic)
0.97
PSA
88.08 Å2
Refractivity
101.38 m3·mol-1
Polarizability
38.33 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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